(2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C15H15N5O3S — CID 58904977

IUPAC(2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C1NCC(OC(=O)CSc2nccc(-c3ccccn3)n2)CN1
InChIInChI=1S/C15H15N5O3S/c21-13(23-10-7-18-14(22)19-8-10)9-24-15-17-6-4-12(20-15)11-3-1-2-5-16-11/h1-6,10H,7-9H2,(H2,18,19,22)
InChIKeyCWXXNUJAMPSHGA-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.86
Rot. Bonds5

About (2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

(2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 58904977) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is (2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name(2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID58904977
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name(2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESO=C1NCC(OC(=O)CSc2nccc(-c3ccccn3)n2)CN1
InChIInChI=1S/C15H15N5O3S/c21-13(23-10-7-18-14(22)19-8-10)9-24-15-17-6-4-12(20-15)11-3-1-2-5-16-11/h1-6,10H,7-9H2,(H2,18,19,22)
InChIKeyCWXXNUJAMPSHGA-UHFFFAOYSA-N
XLogP0.86
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of (2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 58904977) is (2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for (2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for (2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is O=C1NCC(OC(=O)CSc2nccc(-c3ccccn3)n2)CN1.
What is the InChIKey of (2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is CWXXNUJAMPSHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c21-13(23-10-7-18-14(22)19-8-10)9-24-15-17-6-4-12(20-15)11-3-1-2-5-16-11/h1-6,10H,7-9H2,(H2,18,19,22).
What are the key properties of (2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
(2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 345.38 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58904977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).